REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1vba_1_4 DATA FIRST_RESID 2 DATA SEQUENCE GAQVSSQKVG AHENSXXXXX XSTINYTTIN YYKDSASNAA SKQDYSQDPS DATA SEQUENCE KFTEPLKDVL IKTAPALN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.866 174.900 -0.057 0.000 0.946 2 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 3 A N 0.847 123.635 122.820 -0.053 0.000 2.515 3 A HA 0.526 4.846 4.320 -0.000 0.000 0.263 3 A C 0.389 177.927 177.584 -0.077 0.000 1.096 3 A CA 0.466 52.464 52.037 -0.066 0.000 0.769 3 A CB 0.362 19.334 19.000 -0.047 0.000 1.040 3 A HN 0.480 nan 8.150 nan 0.000 0.505 4 Q N 2.831 122.570 119.800 -0.101 0.000 2.331 4 Q HA 0.506 4.846 4.340 -0.000 0.000 0.257 4 Q C -1.259 174.635 176.000 -0.177 0.000 0.957 4 Q CA -0.132 55.599 55.803 -0.120 0.000 0.923 4 Q CB 1.147 29.816 28.738 -0.115 0.000 1.212 4 Q HN 0.442 nan 8.270 nan 0.000 0.443 5 V N 4.285 124.098 119.914 -0.168 0.000 2.384 5 V HA 0.614 4.734 4.120 -0.000 0.000 0.287 5 V C -0.572 175.377 176.094 -0.242 0.000 1.020 5 V CA -0.451 61.722 62.300 -0.212 0.000 0.850 5 V CB 1.376 33.126 31.823 -0.122 0.000 0.987 5 V HN 0.927 nan 8.190 nan 0.000 0.436 6 S N 2.574 118.019 115.700 -0.424 0.000 2.634 6 S HA 0.610 5.080 4.470 -0.000 0.000 0.296 6 S C -0.334 174.186 174.600 -0.135 0.000 1.104 6 S CA -0.769 57.240 58.200 -0.320 0.000 0.920 6 S CB 1.967 64.933 63.200 -0.390 0.000 1.111 6 S HN 0.574 nan 8.310 nan 0.000 0.493 7 S N 1.351 117.086 115.700 0.057 0.000 2.537 7 S HA 0.291 4.761 4.470 -0.000 0.000 0.275 7 S C -0.267 174.493 174.600 0.266 0.000 1.272 7 S CA -0.635 57.657 58.200 0.154 0.000 1.050 7 S CB 0.513 63.768 63.200 0.091 0.000 0.961 7 S HN 0.542 nan 8.310 nan 0.000 0.496 8 Q N 1.877 121.806 119.800 0.215 0.000 2.288 8 Q HA 0.186 4.526 4.340 -0.000 0.000 0.254 8 Q C -0.112 175.912 176.000 0.040 0.000 0.932 8 Q CA -0.111 55.745 55.803 0.088 0.000 0.902 8 Q CB 0.749 29.498 28.738 0.018 0.000 1.203 8 Q HN 0.405 nan 8.270 nan 0.000 0.415 9 K N 3.062 123.467 120.400 0.008 0.000 2.110 9 K HA 0.111 4.431 4.320 -0.000 0.000 0.260 9 K C -0.987 175.591 176.600 -0.036 0.000 1.126 9 K CA -0.212 56.078 56.287 0.005 0.000 1.005 9 K CB 0.097 32.599 32.500 0.004 0.000 1.336 9 K HN 0.409 nan 8.250 nan 0.000 0.369 10 V N 4.632 124.514 119.914 -0.053 0.000 2.409 10 V HA -0.015 4.105 4.120 -0.000 0.000 0.270 10 V C 1.478 177.420 176.094 -0.254 0.000 1.019 10 V CA 0.248 62.432 62.300 -0.192 0.000 1.066 10 V CB 0.582 32.234 31.823 -0.286 0.000 1.021 10 V HN 0.944 nan 8.190 nan 0.000 0.476 11 G N 4.389 113.076 108.800 -0.188 0.000 2.561 11 G HA2 0.221 4.181 3.960 -0.000 0.000 0.208 11 G HA3 0.221 4.181 3.960 -0.000 0.000 0.208 11 G C 0.738 175.558 174.900 -0.134 0.000 1.510 11 G CA 0.319 45.356 45.100 -0.105 0.000 0.941 11 G HN 0.968 nan 8.290 nan 0.000 0.478 12 A N 0.913 123.681 122.820 -0.088 0.000 2.484 12 A HA 0.388 4.707 4.320 -0.000 0.000 0.268 12 A C -0.142 177.381 177.584 -0.101 0.000 1.114 12 A CA -0.162 51.857 52.037 -0.030 0.000 0.780 12 A CB -0.564 18.428 19.000 -0.013 0.000 1.061 12 A HN 0.555 nan 8.150 nan 0.000 0.505 13 H N 2.204 121.275 119.070 0.001 0.000 2.562 13 H HA 0.163 4.718 4.556 -0.000 0.000 0.314 13 H C 0.218 175.548 175.328 0.003 0.000 1.079 13 H CA -0.306 55.743 56.048 0.003 0.000 1.349 13 H CB 1.127 30.892 29.762 0.004 0.000 1.432 13 H HN 0.867 nan 8.280 nan 0.000 0.479 14 E N 2.345 122.600 120.200 0.092 0.000 2.422 14 E HA -0.063 4.287 4.350 -0.000 0.000 0.260 14 E C -0.318 176.320 176.600 0.064 0.000 1.108 14 E CA -0.298 56.139 56.400 0.060 0.000 0.943 14 E CB 0.505 30.227 29.700 0.036 0.000 0.961 14 E HN 0.613 nan 8.360 nan 0.000 0.443 15 N N 1.743 120.467 118.700 0.041 0.000 3.193 15 N HA 0.036 4.776 4.740 -0.000 0.000 0.312 15 N C -1.097 174.429 175.510 0.027 0.000 1.261 15 N CA -0.364 52.705 53.050 0.032 0.000 1.208 15 N CB 0.485 38.985 38.487 0.021 0.000 1.471 15 N HN 0.171 nan 8.380 nan 0.000 0.548 24 T N 2.971 117.560 114.554 0.058 0.000 2.743 24 T HA 0.629 4.979 4.350 -0.000 0.000 0.293 24 T C -0.416 174.316 174.700 0.054 0.000 0.945 24 T CA -0.339 61.796 62.100 0.058 0.000 1.030 24 T CB -0.531 68.364 68.868 0.045 0.000 0.912 24 T HN 0.438 nan 8.240 nan 0.000 0.483 25 I N 5.507 126.112 120.570 0.059 0.000 2.377 25 I HA 0.440 4.610 4.170 -0.000 0.000 0.293 25 I C 0.170 176.338 176.117 0.086 0.000 0.987 25 I CA -1.101 60.234 61.300 0.058 0.000 1.185 25 I CB 1.656 39.680 38.000 0.041 0.000 1.341 25 I HN 0.543 nan 8.210 nan 0.000 0.455 26 N N 4.446 123.199 118.700 0.088 0.000 2.459 26 N HA 0.527 5.267 4.740 -0.000 0.000 0.288 26 N C -1.213 174.412 175.510 0.191 0.000 1.186 26 N CA -0.461 52.658 53.050 0.115 0.000 0.917 26 N CB 1.850 40.356 38.487 0.032 0.000 1.219 26 N HN 0.478 nan 8.380 nan 0.000 0.525 27 Y N -2.532 117.767 120.300 -0.002 0.000 2.512 27 Y HA 0.663 5.213 4.550 -0.000 0.000 0.348 27 Y C -0.635 175.262 175.900 -0.004 0.000 0.990 27 Y CA -0.955 57.144 58.100 -0.002 0.000 1.033 27 Y CB 0.696 39.154 38.460 -0.003 0.000 1.259 27 Y HN 0.187 nan 8.280 nan 0.000 0.461 28 T N 2.499 117.054 114.554 0.002 0.000 2.859 28 T HA 0.643 4.993 4.350 -0.000 0.000 0.281 28 T C -0.789 173.885 174.700 -0.044 0.000 1.005 28 T CA -0.489 61.560 62.100 -0.085 0.000 1.025 28 T CB 1.336 70.188 68.868 -0.028 0.000 0.977 28 T HN 0.760 nan 8.240 nan 0.000 0.458 29 T N 3.005 117.493 114.554 -0.110 0.000 2.886 29 T HA 0.652 5.002 4.350 -0.000 0.000 0.292 29 T C -0.727 173.887 174.700 -0.143 0.000 1.012 29 T CA -0.479 61.568 62.100 -0.088 0.000 0.982 29 T CB 0.729 69.551 68.868 -0.076 0.000 1.018 29 T HN 0.422 nan 8.240 nan 0.000 0.451 30 I N 3.234 123.658 120.570 -0.243 0.000 2.512 30 I HA 0.325 4.495 4.170 -0.000 0.000 0.287 30 I C -0.605 175.106 176.117 -0.676 0.000 1.069 30 I CA -1.036 60.041 61.300 -0.372 0.000 1.056 30 I CB 1.927 39.738 38.000 -0.315 0.000 1.229 30 I HN 0.428 nan 8.210 nan 0.000 0.429 31 N N 5.338 123.791 118.700 -0.412 0.000 2.442 31 N HA 0.122 4.862 4.740 -0.000 0.000 0.265 31 N C 0.081 175.392 175.510 -0.333 0.000 1.138 31 N CA 0.013 52.863 53.050 -0.333 0.000 0.956 31 N CB 0.770 39.192 38.487 -0.108 0.000 1.067 31 N HN 0.454 nan 8.380 nan 0.000 0.474 32 Y N 0.765 121.003 120.300 -0.104 0.000 2.510 32 Y HA 0.148 4.698 4.550 -0.000 0.000 0.273 32 Y C -0.020 175.628 175.900 -0.420 0.000 1.119 32 Y CA 0.124 58.028 58.100 -0.327 0.000 1.286 32 Y CB -0.108 38.025 38.460 -0.544 0.000 1.061 32 Y HN 0.448 nan 8.280 nan 0.000 0.542 33 Y N -0.397 119.981 120.300 0.129 0.000 2.468 33 Y HA 0.324 4.874 4.550 -0.000 0.000 0.342 33 Y C 1.355 177.279 175.900 0.041 0.000 1.021 33 Y CA -1.735 56.413 58.100 0.080 0.000 1.079 33 Y CB 1.386 39.889 38.460 0.073 0.000 1.226 33 Y HN -0.323 nan 8.280 nan 0.000 0.460 34 K N 0.515 121.035 120.400 0.200 0.000 2.097 34 K HA -0.101 4.218 4.320 -0.000 0.000 0.205 34 K C -0.777 175.879 176.600 0.094 0.000 1.050 34 K CA 1.264 57.619 56.287 0.113 0.000 0.938 34 K CB -0.082 32.469 32.500 0.086 0.000 0.718 34 K HN 0.778 nan 8.250 nan 0.000 0.442 35 D N 0.187 120.647 120.400 0.100 0.000 2.317 35 D HA -0.028 4.612 4.640 -0.000 0.000 0.252 35 D C 0.915 177.244 176.300 0.048 0.000 1.174 35 D CA -0.046 53.986 54.000 0.053 0.000 0.866 35 D CB 1.700 42.514 40.800 0.023 0.000 1.127 35 D HN 0.134 nan 8.370 nan 0.000 0.467 36 S N 2.224 117.945 115.700 0.035 0.000 2.402 36 S HA -0.297 4.173 4.470 -0.000 0.000 0.233 36 S C 2.048 176.658 174.600 0.017 0.000 1.030 36 S CA 0.862 59.079 58.200 0.029 0.000 1.003 36 S CB -0.312 62.901 63.200 0.021 0.000 0.813 36 S HN 0.509 nan 8.310 nan 0.000 0.477 37 A N 1.468 124.289 122.820 0.003 0.000 1.978 37 A HA -0.025 4.295 4.320 -0.000 0.000 0.220 37 A C 2.421 179.986 177.584 -0.031 0.000 1.170 37 A CA 1.816 53.845 52.037 -0.013 0.000 0.636 37 A CB -1.201 17.786 19.000 -0.021 0.000 0.810 37 A HN 0.582 nan 8.150 nan 0.000 0.448 38 S N 0.198 115.870 115.700 -0.047 0.000 2.474 38 S HA -0.060 4.410 4.470 -0.000 0.000 0.235 38 S C 0.752 175.351 174.600 -0.001 0.000 0.997 38 S CA 0.179 58.316 58.200 -0.104 0.000 0.949 38 S CB -0.511 62.560 63.200 -0.215 0.000 0.766 38 S HN 0.739 nan 8.310 nan 0.000 0.517 39 N N 0.991 119.715 118.700 0.039 0.000 2.482 39 N HA 0.390 5.130 4.740 -0.000 0.000 0.260 39 N C 0.008 175.543 175.510 0.041 0.000 1.236 39 N CA -0.295 52.789 53.050 0.058 0.000 0.938 39 N CB 0.449 38.961 38.487 0.041 0.000 1.128 39 N HN 0.215 nan 8.380 nan 0.000 0.448 40 A N 1.004 123.854 122.820 0.050 0.000 2.310 40 A HA 0.497 4.817 4.320 -0.000 0.000 0.260 40 A C 0.000 177.601 177.584 0.028 0.000 1.112 40 A CA -0.391 51.670 52.037 0.040 0.000 0.804 40 A CB 0.040 19.070 19.000 0.052 0.000 1.081 40 A HN 0.693 nan 8.150 nan 0.000 0.499 41 A N 0.058 122.891 122.820 0.022 0.000 2.276 41 A HA 0.485 4.805 4.320 -0.000 0.000 0.300 41 A C 1.248 178.848 177.584 0.026 0.000 1.235 41 A CA 0.376 52.421 52.037 0.014 0.000 0.867 41 A CB 0.343 19.343 19.000 0.001 0.000 1.137 41 A HN 1.350 nan 8.150 nan 0.000 0.527 42 S N 2.212 117.930 115.700 0.030 0.000 2.419 42 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 42 S C 1.121 175.752 174.600 0.052 0.000 1.016 42 S CA 1.776 60.008 58.200 0.054 0.000 0.974 42 S CB -0.643 62.583 63.200 0.045 0.000 0.786 42 S HN 0.769 nan 8.310 nan 0.000 0.492 43 K N -0.191 120.218 120.400 0.015 0.000 3.013 43 K HA -0.213 4.106 4.320 -0.000 0.000 0.275 43 K C -0.599 176.005 176.600 0.007 0.000 1.086 43 K CA 1.043 57.329 56.287 -0.002 0.000 0.814 43 K CB -1.555 30.937 32.500 -0.013 0.000 1.212 43 K HN 0.623 nan 8.250 nan 0.000 0.468 44 Q N 1.543 121.359 119.800 0.026 0.000 2.673 44 Q HA 0.161 4.501 4.340 -0.000 0.000 0.224 44 Q C -0.814 175.195 176.000 0.016 0.000 1.226 44 Q CA -0.173 55.654 55.803 0.040 0.000 1.019 44 Q CB 0.788 29.568 28.738 0.070 0.000 1.312 44 Q HN 0.079 nan 8.270 nan 0.000 0.566 45 D N 1.763 122.153 120.400 -0.017 0.000 2.248 45 D HA 0.143 4.783 4.640 -0.000 0.000 0.246 45 D C -0.522 175.754 176.300 -0.041 0.000 1.027 45 D CA -0.573 53.370 54.000 -0.095 0.000 0.853 45 D CB 1.161 41.873 40.800 -0.148 0.000 1.243 45 D HN 0.319 nan 8.370 nan 0.000 0.462 46 Y N -0.323 119.989 120.300 0.020 0.000 2.319 46 Y HA 0.425 4.974 4.550 -0.000 0.000 0.328 46 Y C 0.501 176.414 175.900 0.021 0.000 1.133 46 Y CA -1.236 56.875 58.100 0.019 0.000 1.265 46 Y CB 0.446 38.916 38.460 0.016 0.000 1.218 46 Y HN 0.134 nan 8.280 nan 0.000 0.508 47 S N 3.535 119.367 115.700 0.220 0.000 2.687 47 S HA 0.651 5.121 4.470 -0.000 0.000 0.283 47 S C -0.609 174.097 174.600 0.176 0.000 1.170 47 S CA -0.808 57.483 58.200 0.151 0.000 1.008 47 S CB 1.711 64.965 63.200 0.091 0.000 1.026 47 S HN 0.951 nan 8.310 nan 0.000 0.541 48 Q N -0.184 119.698 119.800 0.136 0.000 2.605 48 Q HA 0.507 4.847 4.340 -0.000 0.000 0.296 48 Q C -1.646 174.402 176.000 0.079 0.000 1.056 48 Q CA -0.956 54.913 55.803 0.110 0.000 0.778 48 Q CB 0.865 29.678 28.738 0.125 0.000 1.497 48 Q HN 0.520 nan 8.270 nan 0.000 0.443 49 D N 0.925 121.355 120.400 0.049 0.000 2.424 49 D HA 0.118 4.758 4.640 -0.000 0.000 0.244 49 D C -1.484 174.845 176.300 0.050 0.000 1.134 49 D CA -1.674 52.346 54.000 0.034 0.000 0.881 49 D CB 1.375 42.175 40.800 0.001 0.000 1.191 49 D HN 0.353 nan 8.370 nan 0.000 0.445 50 P HA -0.032 nan 4.420 nan 0.000 0.226 50 P C 1.271 178.609 177.300 0.064 0.000 1.153 50 P CA 0.344 63.532 63.100 0.146 0.000 0.777 50 P CB 0.270 32.057 31.700 0.144 0.000 0.794 51 S N 1.584 117.279 115.700 -0.008 0.000 2.393 51 S HA -0.266 4.204 4.470 -0.000 0.000 0.234 51 S C 1.764 176.290 174.600 -0.123 0.000 1.064 51 S CA 2.281 60.453 58.200 -0.048 0.000 1.088 51 S CB -0.827 62.342 63.200 -0.052 0.000 0.939 51 S HN 0.527 nan 8.310 nan 0.000 0.448 52 K N 0.194 120.418 120.400 -0.293 0.000 2.360 52 K HA -0.066 4.254 4.320 -0.000 0.000 0.201 52 K C 1.181 177.506 176.600 -0.458 0.000 1.046 52 K CA 1.470 57.497 56.287 -0.433 0.000 0.945 52 K CB -0.338 31.787 32.500 -0.626 0.000 0.750 52 K HN 0.403 nan 8.250 nan 0.000 0.464 53 F N 1.481 121.436 119.950 0.009 0.000 2.514 53 F HA 0.076 4.603 4.527 -0.000 0.000 0.281 53 F C 2.668 178.472 175.800 0.006 0.000 1.060 53 F CA 0.838 58.843 58.000 0.007 0.000 1.397 53 F CB -0.694 38.311 39.000 0.008 0.000 1.129 53 F HN 0.100 nan 8.300 nan 0.000 0.620 54 T N -2.125 112.538 114.554 0.182 0.000 2.985 54 T HA 0.028 4.378 4.350 -0.000 0.000 0.266 54 T C 0.769 175.502 174.700 0.056 0.000 1.076 54 T CA 0.932 63.095 62.100 0.105 0.000 1.135 54 T CB -0.237 68.684 68.868 0.088 0.000 0.890 54 T HN 0.231 nan 8.240 nan 0.000 0.480 55 E N 1.614 121.831 120.200 0.029 0.000 4.129 55 E HA 0.224 4.574 4.350 -0.000 0.000 0.222 55 E C -2.585 174.011 176.600 -0.007 0.000 1.179 55 E CA -1.500 54.907 56.400 0.010 0.000 1.334 55 E CB 1.380 31.082 29.700 0.004 0.000 1.202 55 E HN 0.312 nan 8.360 nan 0.000 0.428 56 P HA 0.017 nan 4.420 nan 0.000 0.269 56 P C -0.274 177.019 177.300 -0.010 0.000 1.601 56 P CA 0.264 63.352 63.100 -0.018 0.000 0.831 56 P CB -0.215 31.480 31.700 -0.007 0.000 1.688 57 L N -0.021 121.197 121.223 -0.008 0.000 2.417 57 L HA 0.202 4.542 4.340 -0.000 0.000 0.268 57 L C 2.017 178.882 176.870 -0.008 0.000 1.158 57 L CA -0.320 54.517 54.840 -0.005 0.000 0.819 57 L CB 0.843 42.901 42.059 -0.002 0.000 1.112 57 L HN -0.048 nan 8.230 nan 0.000 0.458 58 K N 0.802 121.198 120.400 -0.006 0.000 2.031 58 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 58 K C -0.051 176.545 176.600 -0.007 0.000 1.049 58 K CA 1.044 57.327 56.287 -0.007 0.000 0.939 58 K CB 0.327 32.824 32.500 -0.005 0.000 0.717 58 K HN 0.576 nan 8.250 nan 0.000 0.438 59 D N 1.537 121.934 120.400 -0.005 0.000 2.485 59 D HA 0.113 4.753 4.640 -0.000 0.000 0.221 59 D C -1.119 175.179 176.300 -0.004 0.000 1.112 59 D CA -0.184 53.813 54.000 -0.004 0.000 0.911 59 D CB 1.465 42.263 40.800 -0.003 0.000 1.019 59 D HN -0.140 nan 8.370 nan 0.000 0.516 60 V N 3.603 123.514 119.914 -0.006 0.000 2.508 60 V HA 0.141 4.261 4.120 -0.000 0.000 0.281 60 V C 0.620 176.712 176.094 -0.003 0.000 1.041 60 V CA -0.205 62.092 62.300 -0.005 0.000 1.016 60 V CB 0.643 32.461 31.823 -0.007 0.000 0.984 60 V HN 0.297 nan 8.190 nan 0.000 0.478 61 L N 5.593 126.815 121.223 -0.001 0.000 2.325 61 L HA 0.563 4.903 4.340 -0.000 0.000 0.278 61 L C 0.138 177.008 176.870 0.001 0.000 1.023 61 L CA -0.756 54.084 54.840 0.000 0.000 0.811 61 L CB 1.917 43.977 42.059 0.001 0.000 1.249 61 L HN 0.491 nan 8.230 nan 0.000 0.431 62 I N 3.585 124.155 120.570 0.001 0.000 2.598 62 I HA -0.070 4.100 4.170 -0.000 0.000 0.284 62 I C 1.462 177.580 176.117 0.003 0.000 1.140 62 I CA -0.003 61.298 61.300 0.002 0.000 1.420 62 I CB 1.083 39.084 38.000 0.001 0.000 1.387 62 I HN 0.816 nan 8.210 nan 0.000 0.553 63 K N 4.137 124.539 120.400 0.004 0.000 2.293 63 K HA -0.201 4.119 4.320 -0.000 0.000 0.204 63 K C 1.132 177.734 176.600 0.004 0.000 1.045 63 K CA 1.997 58.287 56.287 0.005 0.000 0.933 63 K CB -0.561 31.942 32.500 0.006 0.000 0.736 63 K HN 0.793 nan 8.250 nan 0.000 0.463 64 T N -2.644 111.912 114.554 0.003 0.000 3.081 64 T HA 0.355 4.705 4.350 -0.000 0.000 0.250 64 T C 0.819 175.520 174.700 0.003 0.000 1.100 64 T CA -0.143 61.959 62.100 0.003 0.000 1.038 64 T CB 0.195 69.065 68.868 0.003 0.000 0.962 64 T HN 0.341 nan 8.240 nan 0.000 0.516 65 A N 2.519 125.340 122.820 0.002 0.000 2.264 65 A HA 0.698 5.018 4.320 -0.000 0.000 0.304 65 A C -2.369 175.216 177.584 0.002 0.000 1.100 65 A CA -1.819 50.219 52.037 0.002 0.000 0.839 65 A CB -0.092 18.909 19.000 0.002 0.000 1.121 65 A HN 0.324 nan 8.150 nan 0.000 0.496 66 P HA 0.285 nan 4.420 nan 0.000 0.271 66 P C 0.605 177.906 177.300 0.003 0.000 1.226 66 P CA 0.374 63.475 63.100 0.003 0.000 0.765 66 P CB 1.051 32.752 31.700 0.002 0.000 0.835 67 A N 4.751 127.573 122.820 0.003 0.000 1.940 67 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 67 A C 0.977 178.563 177.584 0.003 0.000 1.176 67 A CA 1.162 53.202 52.037 0.004 0.000 0.631 67 A CB -0.506 18.497 19.000 0.005 0.000 0.814 67 A HN 0.550 nan 8.150 nan 0.000 0.446 68 L N -0.279 120.946 121.223 0.003 0.000 2.333 68 L HA 0.450 4.790 4.340 -0.000 0.000 0.280 68 L C -0.199 176.672 176.870 0.002 0.000 1.004 68 L CA -0.378 54.464 54.840 0.003 0.000 0.820 68 L CB 1.530 43.591 42.059 0.003 0.000 1.247 68 L HN 0.583 nan 8.230 nan 0.000 0.416 69 N N 0.000 118.701 118.700 0.002 0.000 0.000 69 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 69 N CA 0.000 53.051 53.050 0.001 0.000 0.000 69 N CB 0.000 38.488 38.487 0.001 0.000 0.000 69 N HN 0.000 nan 8.380 nan 0.000 0.000